Mrinal Shekhar

The paper improves molecular docking by using targeted side-chain Monte Carlo sampling of an apo structure, achieving better ligand pose recovery than apo or restrained MD approaches.

This paper introduces CTMD, a physics-based method for early enrichment in virtual screening that outperforms approximate scoring functions and AI-based co-folding methods while being fast and transferable.

The paper presents a model validation framework for molecular property prediction models in drug discovery, revealing four failure modes and showing that common evaluation protocols overestimate performance.

This paper develops a small molecule, BRD8833, that induces BCR-ABL phosphorylation to disrupt its active site electric field, leading to loss of hyperactivity and apoptosis in BCR-ABL-dependent cancer cells.

This study determines the structure of HSV-1 helicase-primase inhibited by HPIs and reveals how it interacts with the replication fork complex.